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Concept information

Preferred term

pestalazine b  

Type

  • http://www.irandoc.ac.ir/onto/irandoc-meta/Concept

Broader concept

charge

  • 0

formula

  • C37H38N6O4

inchi

  • InChI=1S/C37H38N6O4/c1-21(2)16-27-32(44)39-28(33(45)38-27)18-23-20-42(30-15-9-6-12-24(23)30)37-19-31-34(46)40-29(17-22-10-4-3-5-11-22)35(47)43(31)36(37)41-26-14-8-7-13-25(26)37/h3-15,20-21,27-29,31,36,41H,16-19H2,1-2H3,(H,38,45)(H,39,44)(H,40,46)/t27-,28+,29-,31+,36-,37+/m1/s1

inchikey

  • XGDLDPOMNWGMAL-OHSSISEWSA-N

mass

  • 630.749

monoisotopicmass

  • 630.29545

smiles

  • O=C1N2[C@H]3NC=4C=CC=CC4[C@@]3(N5C6=C(C=CC=C6)C(=C5)C[C@@H]7NC(=O)[C@@H](CC(C)C)NC7=O)C[C@H]2C(=O)N[C@@H]1CC8=CC=CC=C8

subset

  • 2_STAR

synonym EXACT

  • (1R,4R,7S,9S)-4-benzyl-9-[3-[[(2S,5R)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]methyl]indol-1-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

In other languages

URI

http://www.irandoc.acir/onto/irandoc/CHEBI:202562

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